6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene

C75H49N11 — CID 89094759

IUPAC6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
SMILESC1=CCCC(c2ncc3nc(-n4c5ccccc5c5ccc6c7ccc8c9ccc%10c%11ccccc%11n(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%10c9n(-c9ccccc9)c8c7n(-c7ccccc7)c6c54)nc(C4C=CC=CC4)c3n2)=C1
InChIInChI=1S/C75H49N11/c1-7-23-46(24-8-1)63-64-60(45-76-71(78-64)47-25-9-2-10-26-47)77-74(79-63)85-61-37-21-19-35-52(61)54-39-41-58-56-43-44-57-59-42-40-55-53-36-20-22-38-62(53)86(75-81-72(48-27-11-3-12-28-48)80-73(82-75)49-29-13-4-14-30-49)70(55)68(59)84(51-33-17-6-18-34-51)66(57)65(56)83(67(58)69(54)85)50-31-15-5-16-32-50/h1-9,11-23,25,27-46H,10,24,26H2
InChIKeyBGUSPYOCJMVMMJ-UHFFFAOYSA-N
MW1104.29 g/mol
LogP17.66
Rot. Bonds8

About 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene

6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene (PubChem CID 89094759) has the molecular formula C75H49N11 and a molecular weight of 1104.29 g/mol. Its IUPAC name is 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene.

Molecular Properties

Compound Name6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
PubChem CID89094759
Molecular FormulaC75H49N11
Molecular Weight1104.29 g/mol
Exact Mass1103.42
IUPAC Name6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
SMILESC1=CCCC(c2ncc3nc(-n4c5ccccc5c5ccc6c7ccc8c9ccc%10c%11ccccc%11n(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%10c9n(-c9ccccc9)c8c7n(-c7ccccc7)c6c54)nc(C4C=CC=CC4)c3n2)=C1
InChIInChI=1S/C75H49N11/c1-7-23-46(24-8-1)63-64-60(45-76-71(78-64)47-25-9-2-10-26-47)77-74(79-63)85-61-37-21-19-35-52(61)54-39-41-58-56-43-44-57-59-42-40-55-53-36-20-22-38-62(53)86(75-81-72(48-27-11-3-12-28-48)80-73(82-75)49-29-13-4-14-30-49)70(55)68(59)84(51-33-17-6-18-34-51)66(57)65(56)83(67(58)69(54)85)50-31-15-5-16-32-50/h1-9,11-23,25,27-46H,10,24,26H2
InChIKeyBGUSPYOCJMVMMJ-UHFFFAOYSA-N
XLogP17.66
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.29
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene?
The IUPAC name of 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene (CID 89094759) is 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene.
What is the SMILES notation for 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene?
The canonical SMILES for 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene is C1=CCCC(c2ncc3nc(-n4c5ccccc5c5ccc6c7ccc8c9ccc%10c%11ccccc%11n(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%10c9n(-c9ccccc9)c8c7n(-c7ccccc7)c6c54)nc(C4C=CC=CC4)c3n2)=C1.
What is the InChIKey of 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene?
The InChIKey is BGUSPYOCJMVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49N11/c1-7-23-46(24-8-1)63-64-60(45-76-71(78-64)47-25-9-2-10-26-47)77-74(79-63)85-61-37-21-19-35-52(61)54-39-41-58-56-43-44-57-59-42-40-55-53-36-20-22-38-62(53)86(75-81-72(48-27-11-3-12-28-48)80-73(82-75)49-29-13-4-14-30-49)70(55)68(59)84(51-33-17-6-18-34-51)66(57)65(56)83(67(58)69(54)85)50-31-15-5-16-32-50/h1-9,11-23,25,27-46H,10,24,26H2.
What are the key properties of 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene?
6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene has a molecular weight of 1104.29 g/mol, XLogP of 17.66, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene is sourced from PubChem (CID 89094759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).