5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C108H60N12O3 — CID 139539180

IUPAC5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1ccc(-n2ccc3cc4c5ccccc5n(-c5ccc(-c6nc7c8c(cccc8n6)Oc6c(-c8cn(-c9ccccc9)c9c8ccc8c%10ccccc%10n(-c%10nc%11c%12c(cccc%12n%10)Oc%10cc(-c%12cccc(-n%13c%14ccccc%14c%14c%15ccn(-c%16nc%17c%18c(cccc%18n%16)Oc%16ccccc%16-%17)c%15ccc%14%13)c%12)ccc%10-%11)c89)cccc6-7)cc5)c4cc32)cc1
InChIInChI=1S/C108H60N12O3/c1-3-21-65(22-4-1)115-54-52-64-57-79-70-27-8-11-35-85(70)118(90(79)59-89(64)115)67-45-42-61(43-46-67)106-109-81-32-17-41-94-97(81)102(112-106)78-31-16-30-73(105(78)123-94)80-60-117(66-23-5-2-6-24-66)103-72(80)49-48-71-69-26-7-12-36-86(69)120(104(71)103)108-111-83-34-19-40-93-99(83)101(114-108)77-47-44-63(58-95(77)122-93)62-20-15-25-68(56-62)119-87-37-13-9-28-74(87)96-75-53-55-116(84(75)50-51-88(96)119)107-110-82-33-18-39-92-98(82)100(113-107)76-29-10-14-38-91(76)121-92/h1-60H
InChIKeyJNQXAQFKHZFIHE-UHFFFAOYSA-N
MW1573.75 g/mol
LogP26.96
Rot. Bonds9

About 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 139539180) has the molecular formula C108H60N12O3 and a molecular weight of 1573.75 g/mol. Its IUPAC name is 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID139539180
Molecular FormulaC108H60N12O3
Molecular Weight1573.75 g/mol
Exact Mass1572.49
IUPAC Name5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1ccc(-n2ccc3cc4c5ccccc5n(-c5ccc(-c6nc7c8c(cccc8n6)Oc6c(-c8cn(-c9ccccc9)c9c8ccc8c%10ccccc%10n(-c%10nc%11c%12c(cccc%12n%10)Oc%10cc(-c%12cccc(-n%13c%14ccccc%14c%14c%15ccn(-c%16nc%17c%18c(cccc%18n%16)Oc%16ccccc%16-%17)c%15ccc%14%13)c%12)ccc%10-%11)c89)cccc6-7)cc5)c4cc32)cc1
InChIInChI=1S/C108H60N12O3/c1-3-21-65(22-4-1)115-54-52-64-57-79-70-27-8-11-35-85(70)118(90(79)59-89(64)115)67-45-42-61(43-46-67)106-109-81-32-17-41-94-97(81)102(112-106)78-31-16-30-73(105(78)123-94)80-60-117(66-23-5-2-6-24-66)103-72(80)49-48-71-69-26-7-12-36-86(69)120(104(71)103)108-111-83-34-19-40-93-99(83)101(114-108)77-47-44-63(58-95(77)122-93)62-20-15-25-68(56-62)119-87-37-13-9-28-74(87)96-75-53-55-116(84(75)50-51-88(96)119)107-110-82-33-18-39-92-98(82)100(113-107)76-29-10-14-38-91(76)121-92/h1-60H
InChIKeyJNQXAQFKHZFIHE-UHFFFAOYSA-N
XLogP26.96
TPSA134.61 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.75
LogP ≤ 526.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 139539180) is 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-n2ccc3cc4c5ccccc5n(-c5ccc(-c6nc7c8c(cccc8n6)Oc6c(-c8cn(-c9ccccc9)c9c8ccc8c%10ccccc%10n(-c%10nc%11c%12c(cccc%12n%10)Oc%10cc(-c%12cccc(-n%13c%14ccccc%14c%14c%15ccn(-c%16nc%17c%18c(cccc%18n%16)Oc%16ccccc%16-%17)c%15ccc%14%13)c%12)ccc%10-%11)c89)cccc6-7)cc5)c4cc32)cc1.
What is the InChIKey of 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is JNQXAQFKHZFIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H60N12O3/c1-3-21-65(22-4-1)115-54-52-64-57-79-70-27-8-11-35-85(70)118(90(79)59-89(64)115)67-45-42-61(43-46-67)106-109-81-32-17-41-94-97(81)102(112-106)78-31-16-30-73(105(78)123-94)80-60-117(66-23-5-2-6-24-66)103-72(80)49-48-71-69-26-7-12-36-86(69)120(104(71)103)108-111-83-34-19-40-93-99(83)101(114-108)77-47-44-63(58-95(77)122-93)62-20-15-25-68(56-62)119-87-37-13-9-28-74(87)96-75-53-55-116(84(75)50-51-88(96)119)107-110-82-33-18-39-92-98(82)100(113-107)76-29-10-14-38-91(76)121-92/h1-60H.
What are the key properties of 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 1573.75 g/mol, XLogP of 26.96, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)pyrrolo[2,3-c]carbazol-6-yl]phenyl]-15-[1-phenyl-3-[15-[4-(1-phenylpyrrolo[2,3-b]carbazol-9-yl)phenyl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl]pyrrolo[2,3-a]carbazol-10-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 139539180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).