5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene

C89H47N7O2S2 — CID 146610730

IUPAC5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7ccc(-c8ccc(-c9nc(-n%10c%11ccccc%11c%11c%12sc%13ccccc%13c%12c%12c(ccc%13sc%14ccccc%14c%13%12)c%11%10)nc%10ccccc9%10)cc8)cc7c6c6c(ccc7oc8ccccc8c76)c54)nc4ccccc34)cc2)nc1
InChIInChI=1S/C89H47N7O2S2/c1-9-26-65-53(17-1)82(94-89(92-65)96-67-28-11-4-20-56(67)81-85(96)61-42-45-73-75(58-22-6-13-30-71(58)99-73)77(61)79-59-23-7-14-31-72(59)100-87(79)81)50-36-32-48(33-37-50)52-40-43-69-62(47-52)78-76-60(41-44-70-74(76)57-21-5-12-29-68(57)97-70)84-80(86(78)98-69)55-19-3-10-27-66(55)95(84)88-91-64-25-8-2-18-54(64)83(93-88)51-38-34-49(35-39-51)63-24-15-16-46-90-63/h1-47H
InChIKeyGLURKZGSIPPQOY-UHFFFAOYSA-N
MW1310.54 g/mol
LogP24.67
Rot. Bonds6

About 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene

5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene (PubChem CID 146610730) has the molecular formula C89H47N7O2S2 and a molecular weight of 1310.54 g/mol. Its IUPAC name is 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene.

Molecular Properties

Compound Name5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
PubChem CID146610730
Molecular FormulaC89H47N7O2S2
Molecular Weight1310.54 g/mol
Exact Mass1309.32
IUPAC Name5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7ccc(-c8ccc(-c9nc(-n%10c%11ccccc%11c%11c%12sc%13ccccc%13c%12c%12c(ccc%13sc%14ccccc%14c%13%12)c%11%10)nc%10ccccc9%10)cc8)cc7c6c6c(ccc7oc8ccccc8c76)c54)nc4ccccc34)cc2)nc1
InChIInChI=1S/C89H47N7O2S2/c1-9-26-65-53(17-1)82(94-89(92-65)96-67-28-11-4-20-56(67)81-85(96)61-42-45-73-75(58-22-6-13-30-71(58)99-73)77(61)79-59-23-7-14-31-72(59)100-87(79)81)50-36-32-48(33-37-50)52-40-43-69-62(47-52)78-76-60(41-44-70-74(76)57-21-5-12-29-68(57)97-70)84-80(86(78)98-69)55-19-3-10-27-66(55)95(84)88-91-64-25-8-2-18-54(64)83(93-88)51-38-34-49(35-39-51)63-24-15-16-46-90-63/h1-47H
InChIKeyGLURKZGSIPPQOY-UHFFFAOYSA-N
XLogP24.67
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.54
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?
The IUPAC name of 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene (CID 146610730) is 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene.
What is the SMILES notation for 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?
The canonical SMILES for 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7ccc(-c8ccc(-c9nc(-n%10c%11ccccc%11c%11c%12sc%13ccccc%13c%12c%12c(ccc%13sc%14ccccc%14c%13%12)c%11%10)nc%10ccccc9%10)cc8)cc7c6c6c(ccc7oc8ccccc8c76)c54)nc4ccccc34)cc2)nc1.
What is the InChIKey of 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?
The InChIKey is GLURKZGSIPPQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H47N7O2S2/c1-9-26-65-53(17-1)82(94-89(92-65)96-67-28-11-4-20-56(67)81-85(96)61-42-45-73-75(58-22-6-13-30-71(58)99-73)77(61)79-59-23-7-14-31-72(59)100-87(79)81)50-36-32-48(33-37-50)52-40-43-69-62(47-52)78-76-60(41-44-70-74(76)57-21-5-12-29-68(57)97-70)84-80(86(78)98-69)55-19-3-10-27-66(55)95(84)88-91-64-25-8-2-18-54(64)83(93-88)51-38-34-49(35-39-51)63-24-15-16-46-90-63/h1-47H.
What are the key properties of 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?
5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene has a molecular weight of 1310.54 g/mol, XLogP of 24.67, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaen-18-yl)quinazolin-4-yl]phenyl]-18-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23(31),25,27,29-tetradecaene is sourced from PubChem (CID 146610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).