5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene

C101H62N8O — CID 134428549

IUPAC5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)ccc2c2cc3c(cc2c2cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C101H62N8O/c1-4-26-63(27-5-1)103-93-44-22-23-45-94(93)104(64-28-6-2-7-29-64)97-59-79-78(58-96(97)103)70-51-48-66(108-89-42-20-14-36-75(89)81-55-67(49-52-91(81)108)106-85-38-16-10-32-71(85)72-33-11-17-39-86(72)106)54-77(70)80-60-98-100(110-99-47-25-24-46-95(99)105(98)65-30-8-3-9-31-65)61-84(80)101-83(79)57-69(62-102-101)109-90-43-21-15-37-76(90)82-56-68(50-53-92(82)109)107-87-40-18-12-34-73(87)74-35-13-19-41-88(74)107/h1-62H/b78-70-,80-77-,83-79-,101-84+
InChIKeyXPUSJXBNGVRCRS-FCGXOADQSA-N
MW1403.66 g/mol
LogP26.35
Rot. Bonds7

About 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene

5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene (PubChem CID 134428549) has the molecular formula C101H62N8O and a molecular weight of 1403.66 g/mol. Its IUPAC name is 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene.

Molecular Properties

Compound Name5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
PubChem CID134428549
Molecular FormulaC101H62N8O
Molecular Weight1403.66 g/mol
Exact Mass1402.50
IUPAC Name5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)ccc2c2cc3c(cc2c2cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C101H62N8O/c1-4-26-63(27-5-1)103-93-44-22-23-45-94(93)104(64-28-6-2-7-29-64)97-59-79-78(58-96(97)103)70-51-48-66(108-89-42-20-14-36-75(89)81-55-67(49-52-91(81)108)106-85-38-16-10-32-71(85)72-33-11-17-39-86(72)106)54-77(70)80-60-98-100(110-99-47-25-24-46-95(99)105(98)65-30-8-3-9-31-65)61-84(80)101-83(79)57-69(62-102-101)109-90-43-21-15-37-76(90)82-56-68(50-53-92(82)109)107-87-40-18-12-34-73(87)74-35-13-19-41-88(74)107/h1-62H/b78-70-,80-77-,83-79-,101-84+
InChIKeyXPUSJXBNGVRCRS-FCGXOADQSA-N
XLogP26.35
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001403.66
LogP ≤ 526.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
The IUPAC name of 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene (CID 134428549) is 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene.
What is the SMILES notation for 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
The canonical SMILES for 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene is c1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc53)ccc2c2cc3c(cc2c2cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
The InChIKey is XPUSJXBNGVRCRS-FCGXOADQSA-N. The full InChI is InChI=1S/C101H62N8O/c1-4-26-63(27-5-1)103-93-44-22-23-45-94(93)104(64-28-6-2-7-29-64)97-59-79-78(58-96(97)103)70-51-48-66(108-89-42-20-14-36-75(89)81-55-67(49-52-91(81)108)106-85-38-16-10-32-71(85)72-33-11-17-39-86(72)106)54-77(70)80-60-98-100(110-99-47-25-24-46-95(99)105(98)65-30-8-3-9-31-65)61-84(80)101-83(79)57-69(62-102-101)109-90-43-21-15-37-76(90)82-56-68(50-53-92(82)109)107-87-40-18-12-34-73(87)74-35-13-19-41-88(74)107/h1-62H/b78-70-,80-77-,83-79-,101-84+.
What are the key properties of 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene has a molecular weight of 1403.66 g/mol, XLogP of 26.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,25-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene is sourced from PubChem (CID 134428549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).