13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene

C71H50N2O — CID 163808062

About 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene

13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene (PubChem CID 163808062) has the molecular formula C71H50N2O and a molecular weight of 947.19 g/mol. Its IUPAC name is 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene.

Molecular Properties

• Compound Name: 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene
• PubChem CID: 163808062
• Molecular Formula: C71H50N2O
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.39
• IUPAC Name: 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene
• SMILES: CC1(C)c2ccccc2C(c2ccc(-c3cc4c5oc6ccccc6c5cc5c(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)cc6c7[nH]c8ccccc8c7cc3c6c54)cc2)c2ccccc21
• InChI: InChI=1S/C71H50N2O/c1-70(2)57-21-9-5-19-47(57)65(48-20-6-10-22-58(48)70)43-31-29-41(30-32-43)50-38-56-67-52(40-54-46-18-8-16-28-64(46)74-69(54)56)49(37-55-66(67)51(50)39-53-45-17-7-13-25-61(45)72-68(53)55)42-33-35-44(36-34-42)73-62-26-14-11-23-59(62)71(3,4)60-24-12-15-27-63(60)73/h5-40,65,72H,1-4H3
• InChIKey: NKUDVRMJDWZNKJ-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 32.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

The IUPAC name of 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene (CID 163808062) is 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene.

What is the SMILES notation for 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

The canonical SMILES for 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene is CC1(C)c2ccccc2C(c2ccc(-c3cc4c5oc6ccccc6c5cc5c(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)cc6c7[nH]c8ccccc8c7cc3c6c54)cc2)c2ccccc21.

What is the InChIKey of 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

The InChIKey is NKUDVRMJDWZNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H50N2O/c1-70(2)57-21-9-5-19-47(57)65(48-20-6-10-22-58(48)70)43-31-29-41(30-32-43)50-38-56-67-52(40-54-46-18-8-16-28-64(46)74-69(54)56)49(37-55-66(67)51(50)39-53-45-17-7-13-25-61(45)72-68(53)55)42-33-35-44(36-34-42)73-62-26-14-11-23-59(62)71(3,4)60-24-12-15-27-63(60)73/h5-40,65,72H,1-4H3.

What are the key properties of 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene has a molecular weight of 947.19 g/mol, XLogP of 19.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(9,9-dimethylacridin-10-yl)phenyl]-27-[4-(10,10-dimethyl-9H-anthracen-9-yl)phenyl]-3-oxa-17-azaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 163808062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).