10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole

C114H72N14O — CID 154969276

IUPAC10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(c6)oc6c7ccc7c6c6ccccc6n7-c6nc(-c7ccccc7)cc(-c7cccc(-c8cccc(-n9c%10ccccc%10c%10c9ccc9c%11ncccc%11n(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c9%10)c8)c7)n6)c5)n4)c3cc21
InChIInChI=1S/C114H72N14O/c1-114(2)88-49-21-25-53-95(88)124(79-43-16-7-17-44-79)100-66-87-81-46-18-22-50-92(81)127(99(87)67-89(100)114)112-120-109(72-36-14-6-15-37-72)119-110(123-112)78-42-27-39-74(63-78)76-55-56-82-83-57-59-97-103(106(83)129-101(82)65-76)85-48-20-24-52-94(85)126(97)111-116-90(69-30-8-3-9-31-69)68-91(117-111)77-41-26-38-73(62-77)75-40-28-45-80(64-75)125-93-51-23-19-47-84(93)102-96(125)60-58-86-104-98(54-29-61-115-104)128(105(86)102)113-121-107(70-32-10-4-11-33-70)118-108(122-113)71-34-12-5-13-35-71/h3-68H,1-2H3
InChIKeyFGWXVXILRZPNPC-UHFFFAOYSA-N
MW1653.93 g/mol
LogP27.97
Rot. Bonds13

About 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole

10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 154969276) has the molecular formula C114H72N14O and a molecular weight of 1653.93 g/mol. Its IUPAC name is 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID154969276
Molecular FormulaC114H72N14O
Molecular Weight1653.93 g/mol
Exact Mass1652.60
IUPAC Name10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(c6)oc6c7ccc7c6c6ccccc6n7-c6nc(-c7ccccc7)cc(-c7cccc(-c8cccc(-n9c%10ccccc%10c%10c9ccc9c%11ncccc%11n(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c9%10)c8)c7)n6)c5)n4)c3cc21
InChIInChI=1S/C114H72N14O/c1-114(2)88-49-21-25-53-95(88)124(79-43-16-7-17-44-79)100-66-87-81-46-18-22-50-92(81)127(99(87)67-89(100)114)112-120-109(72-36-14-6-15-37-72)119-110(123-112)78-42-27-39-74(63-78)76-55-56-82-83-57-59-97-103(106(83)129-101(82)65-76)85-48-20-24-52-94(85)126(97)111-116-90(69-30-8-3-9-31-69)68-91(117-111)77-41-26-38-73(62-77)75-40-28-45-80(64-75)125-93-51-23-19-47-84(93)102-96(125)60-58-86-104-98(54-29-61-115-104)128(105(86)102)113-121-107(70-32-10-4-11-33-70)118-108(122-113)71-34-12-5-13-35-71/h3-68H,1-2H3
InChIKeyFGWXVXILRZPNPC-UHFFFAOYSA-N
XLogP27.97
TPSA152.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.93
LogP ≤ 527.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 154969276) is 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(c6)oc6c7ccc7c6c6ccccc6n7-c6nc(-c7ccccc7)cc(-c7cccc(-c8cccc(-n9c%10ccccc%10c%10c9ccc9c%11ncccc%11n(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c9%10)c8)c7)n6)c5)n4)c3cc21.
What is the InChIKey of 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is FGWXVXILRZPNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H72N14O/c1-114(2)88-49-21-25-53-95(88)124(79-43-16-7-17-44-79)100-66-87-81-46-18-22-50-92(81)127(99(87)67-89(100)114)112-120-109(72-36-14-6-15-37-72)119-110(123-112)78-42-27-39-74(63-78)76-55-56-82-83-57-59-97-103(106(83)129-101(82)65-76)85-48-20-24-52-94(85)126(97)111-116-90(69-30-8-3-9-31-69)68-91(117-111)77-41-26-38-73(62-77)75-40-28-45-80(64-75)125-93-51-23-19-47-84(93)102-96(125)60-58-86-104-98(54-29-61-115-104)128(105(86)102)113-121-107(70-32-10-4-11-33-70)118-108(122-113)71-34-12-5-13-35-71/h3-68H,1-2H3.
What are the key properties of 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole?
10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1653.93 g/mol, XLogP of 27.97, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-[3-[3-[20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl]phenyl]phenyl]-6-phenylpyrimidin-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 154969276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).